Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -1195.775232 |
Energy at 298.15K | -1195.778730 |
HF Energy | -1194.776394 |
Nuclear repulsion energy | 375.603649 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3138 | 3022 | ||||
2 | A | 1408 | 1356 | ||||
3 | A | 1296 | 1248 | ||||
4 | A | 1153 | 1111 | ||||
5 | A | 1087 | 1047 | ||||
6 | A | 841 | 810 | ||||
7 | A | 460 | 443 | ||||
8 | A | 313 | 301 | ||||
9 | A | 166 | 160 | ||||
10 | A | 81 | 78 | ||||
11 | B | 3147 | 3032 | ||||
12 | B | 1345 | 1295 | ||||
13 | B | 1225 | 1180 | ||||
14 | B | 1107 | 1066 | ||||
15 | B | 833 | 802 | ||||
16 | B | 432 | 416 | ||||
17 | B | 390 | 376 | ||||
18 | B | 335 | 322 |
A | B | C |
---|---|---|
0.09684 | 0.06012 | 0.03856 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.226 | 0.732 | 0.403 |
C2 | 0.226 | -0.732 | 0.403 |
H3 | -1.324 | 0.807 | 0.360 |
H4 | 1.324 | -0.807 | 0.360 |
F5 | 0.226 | 1.300 | 1.562 |
F6 | -0.226 | -1.300 | 1.562 |
Cl7 | 0.462 | 1.606 | -0.990 |
Cl8 | -0.462 | -1.606 | -0.990 |
C1 | C2 | H3 | H4 | F5 | F6 | Cl7 | Cl8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5328 | 1.1019 | 2.1854 | 1.3668 | 2.3395 | 1.7828 | 2.7323 | C2 | 1.5328 | 2.1854 | 1.1019 | 2.3395 | 1.3668 | 2.7323 | 1.7828 | H3 | 1.1019 | 2.1854 | 3.1021 | 2.0225 | 2.6635 | 2.3770 | 2.8967 | H4 | 2.1854 | 1.1019 | 3.1021 | 2.6635 | 2.0225 | 2.8967 | 2.3770 | F5 | 1.3668 | 2.3395 | 2.0225 | 2.6635 | 2.6398 | 2.5809 | 3.9283 | F6 | 2.3395 | 1.3668 | 2.6635 | 2.0225 | 2.6398 | 3.9283 | 2.5809 | Cl7 | 1.7828 | 2.7323 | 2.3770 | 2.8967 | 2.5809 | 3.9283 | 3.3418 | Cl8 | 2.7323 | 1.7828 | 2.8967 | 2.3770 | 3.9283 | 2.5809 | 3.3418 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 111.035 | C1 | C2 | F6 | 107.444 | |
C1 | C2 | Cl8 | 110.765 | C2 | C1 | H3 | 111.035 | |
C2 | C1 | F5 | 107.444 | C2 | C1 | Cl7 | 110.765 | |
H3 | C1 | F5 | 109.556 | H3 | C1 | Cl7 | 108.669 | |
H4 | C2 | F6 | 109.556 | H4 | C2 | Cl8 | 108.669 | |
F5 | C1 | Cl7 | 109.349 | F6 | C2 | Cl8 | 109.349 |